2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran

C44H28O — CID 170664060

IUPAC2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-23-25-41-39(27-31)40-28-32(24-26-42(40)45-41)43-35-19-9-11-21-37(35)44(38-22-12-10-20-36(38)43)34-18-8-7-17-33(34)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,15D,16D
InChIKeyHHWKLKOOFCTDKW-KLZHWEBPSA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

About 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran

2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran (PubChem CID 170664060) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran.

Molecular Properties

Compound Name2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
PubChem CID170664060
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-23-25-41-39(27-31)40-28-32(24-26-42(40)45-41)43-35-19-9-11-21-37(35)44(38-22-12-10-20-36(38)43)34-18-8-7-17-33(34)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,15D,16D
InChIKeyHHWKLKOOFCTDKW-KLZHWEBPSA-N
XLogP12.56
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran;2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 160983299
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
2-phenyl-8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663547
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170663291
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
2-phenyl-8-[1,4,5,8-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 165169795
2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran
CID 170664348
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran;2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzofuran
CID 159660097
2-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662080

Frequently Asked Questions

What is the IUPAC name of 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran?
The IUPAC name of 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran (CID 170664060) is 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran.
What is the SMILES notation for 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran?
The canonical SMILES for 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran?
The InChIKey is HHWKLKOOFCTDKW-KLZHWEBPSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-23-25-41-39(27-31)40-28-32(24-26-42(40)45-41)43-35-19-9-11-21-37(35)44(38-22-12-10-20-36(38)43)34-18-8-7-17-33(34)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,15D,16D.
What are the key properties of 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran?
2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran has a molecular weight of 577.74 g/mol, XLogP of 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran is sourced from PubChem (CID 170664060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).